X63
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N02 | C14 | sing | 1.35Å | 1.37Å | |
| N02 | H102 | sing | 0.97Å | 1.00Å | |
| N02 | H202 | sing | 0.97Å | 1.00Å | |
| N03 | C18 | doub | 1.33Å | 1.37Å | Aromatic |
| N05 | C12 | sing | 1.39Å | 1.30Å | |
| N05 | HN05 | sing | 0.97Å | 1.00Å | |
| N06 | H106 | sing | 0.97Å | 1.00Å | |
| N06 | H206 | sing | 0.97Å | 1.00Å | |
| N07 | O25 | sing | 1.22Å | 1.31Å | |
| N07 | C13 | sing | 1.48Å | 1.29Å | |
| C08 | C09 | doub | 1.40Å | 1.44Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | C14 | sing | 1.47Å | 1.40Å | |
| C10 | C09 | sing | 1.41Å | 1.45Å | Aromatic |
| C10 | N01 | sing | 1.39Å | 1.31Å | |
| C11 | C10 | doub | 1.39Å | 1.44Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C08 | sing | 1.37Å | 1.44Å | Aromatic |
| C14 | O22 | doub | 1.22Å | 1.22Å | |
| C15 | N01 | sing | 1.47Å | 1.51Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | H115 | sing | 1.09Å | 1.10Å | |
| C15 | H215 | sing | 1.09Å | 1.10Å | |
| C16 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | N03 | sing | 1.32Å | 1.37Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | N04 | sing | 1.33Å | 1.36Å | Aromatic |
| C18 | N06 | sing | 1.38Å | 1.28Å | |
| C19 | N04 | doub | 1.32Å | 1.37Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | N05 | sing | 1.47Å | 1.48Å | |
| C20 | H120 | sing | 1.09Å | 1.10Å | |
| C20 | H220 | sing | 1.09Å | 1.10Å | |
| C21 | H121 | sing | 1.09Å | 1.10Å | |
| C21 | H221 | sing | 1.09Å | 1.10Å | |
| O23 | C21 | sing | 1.43Å | 1.41Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| O24 | N07 | doub | 1.22Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| HN01 | N01 | C10 | 104.6° | 120.0° |
| HN01 | N01 | C15 | 104.6° | 120.0° |
| C14 | N02 | H102 | 120.0° | 120.0° |
| C14 | N02 | H202 | 120.0° | 120.0° |
| N02 | C14 | C09 | 120.2° | 120.0° |
| N02 | C14 | O22 | 118.1° | 120.1° |
| H102 | N02 | H202 | 119.9° | 120.0° |
| C18 | N03 | C17 | 115.8° | 120.7° |
| N03 | C18 | N04 | 125.2° | 121.6° |
| N03 | C18 | N06 | 117.4° | 119.3° |
| C12 | N05 | HN05 | 105.4° | 120.0° |
| N05 | C12 | C13 | 120.4° | 119.9° |
| N05 | C12 | C11 | 119.9° | 119.8° |
| C12 | N05 | C20 | 122.3° | 120.0° |
| HN05 | N05 | C20 | 105.4° | 120.0° |
| H106 | N06 | H206 | 109.5° | 120.0° |
| H106 | N06 | C18 | 109.5° | 119.9° |
| H206 | N06 | C18 | 109.5° | 120.0° |
| O25 | N07 | C13 | 120.6° | 120.0° |
| O25 | N07 | O24 | 118.1° | 120.0° |
| N07 | C13 | C12 | 120.7° | 119.8° |
| N07 | C13 | C08 | 120.2° | 119.8° |
| C13 | N07 | O24 | 121.3° | 120.0° |
| C09 | C08 | H08 | 119.2° | 120.0° |
| C08 | C09 | C14 | 119.1° | 120.1° |
| C08 | C09 | C10 | 118.8° | 119.7° |
| C09 | C08 | C13 | 121.5° | 120.1° |
| H08 | C08 | C13 | 119.3° | 119.9° |
| C14 | C09 | C10 | 122.1° | 120.2° |
| C09 | C14 | O22 | 121.7° | 120.0° |
| C09 | C10 | N01 | 120.6° | 120.1° |
| C09 | C10 | C11 | 118.6° | 119.6° |
| N01 | C10 | C11 | 120.8° | 120.2° |
| C10 | N01 | C15 | 125.0° | 119.9° |
| C10 | C11 | H11 | 118.8° | 120.1° |
| C10 | C11 | C12 | 122.4° | 119.8° |
| H11 | C11 | C12 | 118.8° | 120.1° |
| C13 | C12 | C11 | 119.7° | 120.3° |
| C12 | C13 | C08 | 119.1° | 120.4° |
| N01 | C15 | C16 | 110.6° | 109.4° |
| N01 | C15 | H115 | 109.1° | 109.5° |
| N01 | C15 | H215 | 109.1° | 109.5° |
| C16 | C15 | H115 | 109.1° | 109.5° |
| C16 | C15 | H215 | 109.1° | 109.5° |
| C15 | C16 | C19 | 123.0° | 120.7° |
| C15 | C16 | C17 | 122.0° | 120.7° |
| H115 | C15 | H215 | 109.8° | 109.5° |
| C19 | C16 | C17 | 115.0° | 118.6° |
| C16 | C19 | N04 | 123.5° | 119.2° |
| C16 | C19 | H19 | 118.2° | 120.4° |
| C16 | C17 | N03 | 124.1° | 119.2° |
| C16 | C17 | H17 | 118.0° | 120.4° |
| N03 | C17 | H17 | 117.9° | 120.4° |
| N04 | C18 | N06 | 117.4° | 119.2° |
| C18 | N04 | C19 | 116.5° | 120.8° |
| N04 | C19 | H19 | 118.3° | 120.4° |
| C21 | C20 | N05 | 109.2° | 109.4° |
| C21 | C20 | H120 | 109.6° | 109.5° |
| C21 | C20 | H220 | 109.6° | 109.5° |
| C20 | C21 | H121 | 109.5° | 109.5° |
| C20 | C21 | H221 | 109.5° | 109.5° |
| C20 | C21 | O23 | 109.4° | 109.5° |
| N05 | C20 | H120 | 109.6° | 109.5° |
| N05 | C20 | H220 | 109.6° | 109.5° |
| H120 | C20 | H220 | 109.3° | 109.5° |
| H121 | C21 | H221 | 109.4° | 109.5° |
| H121 | C21 | O23 | 109.5° | 109.5° |
| H221 | C21 | O23 | 109.5° | 109.4° |
| C21 | O23 | HO23 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| HN01 | N01 | C10 | C09 | 64.8° | 7.8° |
| HN01 | N01 | C10 | C15 | 120.0° | 179.8° |
| HN01 | N01 | C10 | C11 | 115.3° | 172.1° |
| HN01 | N01 | C15 | C16 | 44.7° | 0.0° |
| HN01 | N01 | C15 | H115 | 75.3° | 120.0° |
| HN01 | N01 | C15 | H215 | 164.7° | 120.0° |
| C14 | N02 | H102 | H202 | 180.0° | 180.0° |
| N02 | C14 | C09 | C08 | 27.9° | 6.8° |
| N02 | C14 | C09 | O22 | 179.9° | 180.0° |
| N02 | C14 | C09 | C10 | 151.9° | 173.2° |
| H102 | N02 | C14 | C09 | 179.9° | 0.0° |
| H102 | N02 | C14 | O22 | 0.0° | 180.0° |
| H202 | N02 | C14 | C09 | 0.2° | 180.0° |
| H202 | N02 | C14 | O22 | 180.0° | 0.0° |
| N03 | C18 | N06 | H106 | 0.0° | 0.0° |
| N03 | C18 | N06 | H206 | 120.0° | 180.0° |
| C18 | N03 | C17 | C16 | 0.1° | 0.0° |
| C18 | N03 | C17 | H17 | 179.9° | 180.0° |
| N03 | C18 | N04 | N06 | 179.7° | 180.0° |
| N03 | C18 | N04 | C19 | 0.1° | 0.0° |
| C12 | N05 | HN05 | C20 | 130.6° | 180.0° |
| N05 | C12 | C13 | N07 | 0.0° | 0.0° |
| N05 | C12 | C11 | C10 | 179.8° | 179.7° |
| N05 | C12 | C11 | H11 | 0.2° | 0.3° |
| N05 | C12 | C13 | C11 | 179.8° | 179.4° |
| N05 | C12 | C13 | C08 | 180.0° | 180.0° |
| C12 | N05 | C20 | C21 | 138.4° | 180.0° |
| C12 | N05 | C20 | H120 | 101.6° | 60.0° |
| C12 | N05 | C20 | H220 | 18.4° | 60.0° |
| HN05 | N05 | C12 | C13 | 20.9° | 3.2° |
| HN05 | N05 | C12 | C11 | 159.2° | 177.4° |
| HN05 | N05 | C20 | C21 | 101.6° | 0.0° |
| HN05 | N05 | C20 | H120 | 18.4° | 119.9° |
| HN05 | N05 | C20 | H220 | 138.4° | 120.0° |
| H106 | N06 | H206 | C18 | 120.1° | 180.0° |
| H106 | N06 | C18 | N04 | 179.8° | 180.0° |
| H206 | N06 | C18 | N04 | 59.8° | 0.0° |
| O25 | N07 | C13 | O24 | 180.0° | 179.9° |
| O25 | N07 | C13 | C12 | 166.2° | 38.8° |
| O25 | N07 | C13 | C08 | 13.8° | 141.2° |
| N07 | C13 | C08 | C09 | 179.9° | 179.5° |
| N07 | C13 | C08 | H08 | 0.2° | 0.2° |
| N07 | C13 | C12 | C08 | 180.0° | 179.9° |
| N07 | C13 | C12 | C11 | 179.8° | 179.5° |
| C09 | C08 | H08 | C13 | 180.0° | 179.7° |
| C08 | C09 | C14 | C10 | 179.8° | 180.0° |
| C08 | C09 | C10 | N01 | 179.8° | 180.0° |
| C08 | C09 | C10 | C11 | 0.3° | 0.1° |
| C09 | C08 | C13 | C12 | 0.1° | 0.6° |
| C08 | C09 | C14 | O22 | 152.3° | 173.2° |
| H08 | C08 | C09 | C14 | 0.3° | 0.0° |
| H08 | C08 | C09 | C10 | 179.9° | 180.0° |
| H08 | C08 | C13 | C12 | 179.9° | 179.7° |
| C14 | C09 | C10 | N01 | 0.4° | 0.0° |
| C14 | C09 | C10 | C11 | 179.5° | 179.9° |
| C14 | C09 | C08 | C13 | 179.7° | 179.8° |
| C09 | C10 | N01 | C11 | 179.9° | 179.9° |
| C09 | C10 | C11 | H11 | 179.8° | 179.9° |
| C09 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C09 | C08 | C13 | 0.1° | 0.2° |
| C10 | C09 | C14 | O22 | 28.0° | 6.8° |
| C09 | C10 | N01 | C15 | 175.3° | 172.4° |
| N01 | C10 | C11 | H11 | 0.1° | 0.0° |
| N01 | C10 | C11 | C12 | 179.9° | 179.9° |
| C10 | N01 | C15 | C16 | 75.3° | 179.8° |
| C10 | N01 | C15 | H115 | 164.7° | 60.2° |
| C10 | N01 | C15 | H215 | 44.7° | 59.8° |
| C10 | C11 | H11 | C12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C11 | C10 | N01 | C15 | 4.6° | 7.6° |
| H11 | C11 | C12 | C13 | 180.0° | 179.8° |
| C13 | C12 | N05 | C20 | 140.9° | 176.8° |
| C12 | C13 | N07 | O24 | 13.8° | 141.1° |
| C11 | C12 | C13 | C08 | 0.2° | 0.6° |
| C11 | C12 | N05 | C20 | 39.2° | 2.6° |
| C08 | C13 | N07 | O24 | 166.2° | 38.9° |
| N01 | C15 | C16 | H115 | 120.0° | 120.0° |
| N01 | C15 | C16 | H215 | 120.0° | 120.0° |
| N01 | C15 | H115 | H215 | 119.6° | 120.0° |
| N01 | C15 | C16 | C19 | 53.7° | 90.0° |
| N01 | C15 | C16 | C17 | 125.3° | 90.0° |
| C16 | C15 | H115 | H215 | 119.5° | 120.0° |
| C15 | C16 | C19 | C17 | 179.1° | 180.0° |
| C15 | C16 | C17 | N03 | 179.0° | 180.0° |
| C15 | C16 | C17 | H17 | 1.0° | 0.0° |
| C15 | C16 | C19 | N04 | 179.1° | 180.0° |
| C15 | C16 | C19 | H19 | 1.0° | 0.0° |
| H115 | C15 | C16 | C19 | 66.3° | 30.0° |
| H115 | C15 | C16 | C17 | 114.7° | 150.0° |
| H215 | C15 | C16 | C19 | 173.7° | 150.0° |
| H215 | C15 | C16 | C17 | 5.3° | 30.0° |
| C19 | C16 | C17 | N03 | 0.1° | 0.0° |
| C19 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C19 | N04 | C18 | 0.0° | 0.0° |
| C16 | C19 | N04 | H19 | 180.0° | 180.0° |
| C16 | C17 | N03 | H17 | 180.0° | 180.0° |
| C17 | C16 | C19 | N04 | 0.1° | 0.0° |
| C17 | C16 | C19 | H19 | 179.9° | 180.0° |
| C17 | N03 | C18 | N04 | 0.1° | 0.0° |
| C17 | N03 | C18 | N06 | 179.7° | 180.0° |
| C18 | N04 | C19 | H19 | 180.0° | 180.0° |
| N06 | C18 | N04 | C19 | 179.6° | 180.0° |
| C21 | C20 | N05 | H120 | 120.0° | 120.0° |
| C21 | C20 | N05 | H220 | 120.0° | 120.0° |
| C21 | C20 | H120 | H220 | 120.1° | 120.0° |
| C20 | C21 | H121 | H221 | 120.0° | 120.0° |
| C20 | C21 | H121 | O23 | 119.9° | 120.0° |
| C20 | C21 | H221 | O23 | 119.9° | 120.0° |
| C20 | C21 | O23 | HO23 | 180.0° | 180.0° |
| N05 | C20 | H120 | H220 | 120.1° | 120.0° |
| N05 | C20 | C21 | H121 | 56.9° | 174.9° |
| N05 | C20 | C21 | H221 | 176.9° | 55.0° |
| N05 | C20 | C21 | O23 | 63.1° | 65.0° |
| H120 | C20 | C21 | H121 | 177.0° | 65.1° |
| H120 | C20 | C21 | H221 | 63.1° | 174.9° |
| H120 | C20 | C21 | O23 | 56.9° | 55.0° |
| H220 | C20 | C21 | H121 | 63.1° | 55.0° |
| H220 | C20 | C21 | H221 | 56.9° | 65.0° |
| H220 | C20 | C21 | O23 | 176.9° | 175.0° |
| H121 | C21 | H221 | O23 | 120.0° | 120.0° |
| H121 | C21 | O23 | HO23 | 60.0° | 60.0° |
| H221 | C21 | O23 | HO23 | 60.0° | 60.0° |
